Hexachlorobenzene

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.8080705
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor147.47689195345
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor700.4833105
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor3.77065
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.29431489102271
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor463.74393008121
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.541433
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor136.4068800895
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor285.0270355
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor3.21475
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.51028806584362
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor442.756404804322
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.875072
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor139.611054756
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor331.948007
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor3.3567
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.42112482853224
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor449.16957248932
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.98016657142857
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor149.598689725686
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor622.975560142857
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor3.83658571428571
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.19581074313585
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor468.491778573253
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor10.8089875
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor157.08941595295
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor841.246225
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor4.1965
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.02682517908855
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor482.983433136203
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor12.075625
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor168.1594278169
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor1256.7025
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor4.7524
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.81085200426764
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor503.970958413091
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0157753802853063
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.13286025
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor0.728743932224999
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor137.34668025
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.0650250000000001
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.0257582685566225
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor0.874011110947723
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor5.78241158658936e-19
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-4.62592926927149e-18
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor9.473903143468e-15
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.68846418328409e-16
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.64291929955129e-17
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.68383825401482e-15
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0052584600951021
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.04428675
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.242914644075
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-45.78222675
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0216749999999999
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.00858608951887414
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.291337036982573
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.00225362575504376
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0189800357142857
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.104106276032143
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-19.6209543214286
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.00928928571428577
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.00367975265094608
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.12485873013539
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-5.78241158658936e-19
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor4.62592926927149e-18
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-4.2632564145606e-14
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-1.66533453693773e-16
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-3.75856753128308e-17
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1.68383825401482e-15
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0157753802853063
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.13286025
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.728743932224999
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor137.34668025
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0650249999999997
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.0257582685566224
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.87401111094772
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor6
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor10.1174567206825
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor9.5386523912265
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor3.6156
PaDEL2DALogp2Square of AlogPALOGP descriptor13.07256336
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor15.407499342009
PaDEL2DAMRMolar refractivityALOGP descriptor59.253
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor23.48442634
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor10.3105290730612
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor23.64
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor8.55631833015746
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.788675134594813
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.455341801261479
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.286372252132181
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.207336155976049
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.119705585465514
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0691120519920163
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0460747013280108
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.037037037037037
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.249999865097957
Pybel1DatomsNumber of atomsConstitutional descriptor12
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor117.696846
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1769.7227034414
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor8405.799726
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor45.2478
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor27.5317786922725
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor5564.92716097452
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor102.497196
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1636.882561074
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor3420.324426
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor38.577
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor30.1234567901235
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor5313.07685765187
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor159.751296
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor2512.998985608
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor5975.064126
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor60.4206
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor43.5802469135802
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor8085.05230480776
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor209.583498
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor3141.5724842394
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor13082.486763
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor80.5683
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor46.1120256058528
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor9838.32735003831
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor129.70785
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1885.0729914354
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor10094.9547
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor50.358
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor24.3219021490626
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor5795.80119763443
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor36.226875
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor504.4782834507
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor3770.1075
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor14.2572
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor5.43255601280293
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1511.91287523927
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.189304563423676
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.594323
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor8.74492718669999
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1648.160163
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.780300000000001
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.30909922267947
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor10.4881333313727
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor6.93889390390723e-18
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-5.55111512312578e-17
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.13686837721616e-13
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.02615701994091e-15
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor4.37150315946155e-16
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2.02060590481778e-14
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0946522817118378
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.7971615
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-4.37246359334999
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-824.0800815
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.390149999999998
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.154549611339734
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-5.24406666568632
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0473261408559189
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.39858075
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-2.186231796675
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-412.040040750001
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.195075000000001
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0772748056698677
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-2.62203333284318
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-6.93889390390723e-18
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor5.55111512312578e-17
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-5.11590769747272e-13
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-1.99840144432528e-15
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-4.5102810375397e-16
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-2.02060590481778e-14
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0473261408559189
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.39858075
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor2.186231796675
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor412.04004075
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.195074999999999
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.0772748056698672
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor2.62203333284316
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor8.69776804906597
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor9.21170099136418
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.816946709513841
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.40847335475692
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.23064890317128
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.166850481546373
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0834252407731865
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0417126203865932
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0252042469243955
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.0200892857142857
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.60356745147455
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.275686434233221
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.126600080753582
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor11.5279325288817
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor7.4744375
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9738542507511
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.85
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor226.303090242517
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.255958024809815
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.255958024809815
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.255958024809815
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.255958024809815
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.255958024809815
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.255958024809815
Pybel1DbondsNumber of bondsConstitutional descriptor12
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor2.52
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor6
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.46410161513776
RDKit2DChi0nSimilar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor5.26778683805536
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.80336051416609
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.46410161513775
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor2.63389341902768
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.90168025708305
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.88389341902768
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.15168025708305
RDKit2DChi3nSimilar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.15623242379956
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.00441155711295
RDKit2DChi4nSimilar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.578116211899777
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.00220577855648
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.58496250072116
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.58496250072116
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor2.58496250072116
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor2.58496250072116
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor2.58496250072116
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor2.58496250072116
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor1.95774
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor40.842
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.46947085156633
PaDEL2DDELSSum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.45448559670782
PaDEL2DDELS2Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor18.6918518518518
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.3817997482604
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor2.25933773375603
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.49865071335648
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-212.111434791198
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor561.036122879452
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor93.5060204799087
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.2323062509427
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.25388860129955
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.33214381732455
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.53516011140284
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.504542633341265
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.814993955057895
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.545373228102651
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.452579468490682
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.460061813823107
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.487247650091572
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.535141349580032
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.504528841575364
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.814925274317573
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.545352781592326
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.452573808338301
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.460055008233661
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.487236609314526
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.399169390583456
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.372728273343774
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.629418504380562
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.407924703661503
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.32715297411372
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.333771779242786
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.357659557918456
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor102
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.866076576296761
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor29.8113883008424
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor53.4590604354919
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor22.839433625552
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor23.7512003856982
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor17.6359623657235
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor22.5579557936456
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor28.0977917402952
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor24.3168816162942
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor17.7964519718351
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor30.135799882448
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor69.6056393413951
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor7.28574
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.60714
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor12
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor4.5
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor7.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.375
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.625
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.10714
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-3
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.25
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.60952
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.24762
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.3619
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.13209
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor1.04285
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.04285
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43333
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.79524
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor1.04285
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor12.14206
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.44994
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.53594
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor5.39482
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor2.24425
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor3.21982
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor17.53688
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor5.46406
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.01184
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.03749
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.04466
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.44957
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.18702
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.26832
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.5822
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.58824
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.41176
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor281.81311608
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.5
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.642457208647099
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.484156063720779
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.080692677286797
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.333333333333333
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor0.416666666666667
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor0.5
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.357542791352901
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.269444420800713
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.044907403466786
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor1
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor6
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor12.06
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor0.916666666666667
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.916666666666667
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.916666666666667
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.916666666666667
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.916666666666666
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.916666666666667
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.916666666666667
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.22222222222222
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.22222222222222
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.22222222222222
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.22222222222222
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.22222222222222
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.22222222222222
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.22222222222222
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.04761904761905
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.04761904761905
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.04761904761905
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.04761904761905
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.04761904761905
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.04761904761905
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.04761904761905
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.916666666666667
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.916666666666667
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.916666666666667
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.916666666666667
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.916666666666666
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.916666666666667
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.916666666666667
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.27764232654266
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor4.5333070765171
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.384782063200917
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor3
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor2.66666666666667
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor1.5
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor0.906666666666667
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor1.87120713305899
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor1.14113854595336
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor1272.80565434695
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor35.6764019254598
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor10.8372900910049
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor3677.97318502401
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor60.6462957238446
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor15.4360503393016
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor1272.80565434695
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor35.6764019254598
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor10.8372900910049
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor0.96
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor12
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor284.784
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.150348079561043
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.0749605624142661
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor1
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor1
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor1
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor1
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor1
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000447440821316
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor416.314364797151
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.25
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.148148148148148
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0714285714285714
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0755555555555556
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.545132275132275
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor11.0371604938272
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor3.99646139329523
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.74517936390533
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.499999844469818
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.499999845170093
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor10.0833333333333
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor3.39506172839506
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor1.5625
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.499999840740468
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.499999844255783
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.499999846603559
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.499999846374878
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.499999845609423
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.18132026187478
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.08897501224759
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.92593471355608
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.21153345713945
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.92558523838741
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.94967010105097
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.03557031720036
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.18026847084395
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.08796555980255
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.92454126793461
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.21046781187787
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.92465067086929
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.94872449728514
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.03458534517761
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor6.59612769608252e-07
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor6.37583486610875e-07
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor8.33508840965184e-07
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor6.66793109391522e-07
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor5.98270304054057e-07
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor6.04094454015325e-07
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.24783289897579e-07
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor99.251000480787
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor0.518935967078189
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.09859829112999
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.09859829112999
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor5.607
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.066
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor3.66546573332072e-17
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-3.48180081647557e-17
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor6.8978027908818e-17
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.59663849793786e-15
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.41427180617491e-15
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.92656389938678e-15
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.333333333333333
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.333333333333333
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.333333333333333
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.333333333333333
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.333333333333332
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.333333333333332
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.333333333333332
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.142857142857143
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.142857142857143
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.142857142857143
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.142857142857143
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.142857142857144
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.142857142857143
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.142857142857143
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-3.66546573332072e-17
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.48180081647557e-17
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-3.10401125589681e-16
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-2.56106810755514e-15
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-1.45916932383126e-15
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1.92656389938678e-15
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.999999999999999
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.999999999999995
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.999999999999997
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.999999999999996
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor5.66876543209876
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.080957190626653
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor0.204540466392318
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.55765432098765
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor0.204540466392318
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.55765432098765
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.87120713305899
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor5.66876543209876
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.14113854595336
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.080957190626653
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.14113854595336
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.87120713305899
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.4508
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor9.12546512839809
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.50617283950617
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.25387125748503
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor23.48442634
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor23.48442634
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor23.48442634
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor23.48442634
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor23.48442634
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor23.48442634
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.109012345679013
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.080957190626653
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.87120713305899
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.109012345679013
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.14113854595336
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.080957190626653
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.14113854595336
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.87120713305899
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor-0.091
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor-0.134
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.466
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor7.246
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.889
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.46
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor5.607
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor56.502
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor284.784
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor5.56794981064154
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor2206.98121260787
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.99964489803164
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor2.00035438241688
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor1103.68656694012
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.00035480518863
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor1103.29511210975
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor1.15269461077844
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor18
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor24
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor24
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor24
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor18
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor6
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.11960784313725
Pybel2DMRmolar refractivityMolecular property descriptor56.502
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.13273852876912
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor1.04542794626501
Pybel2DMWMolecular weightPaDEL Weight descriptor284.7822
PaDEL2DMWMolecular weightPaDEL Weight descriptor281.81311608
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor11.1403098553238
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.11087386417331
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.97673374242057
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor5.85507192220243
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor6.73459165997295
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor7.61529833982581
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor8.49637805170232
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor9.37763288975038
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor10.2589567698786
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor1
PaDEL2DnAtomNumber of atomsAtom Count descriptor12
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor6
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor12
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor12
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor3
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor3
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor3
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor9
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor9
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor9
PaDEL2DnCNumber of carbon atomsAtom Count descriptor6
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor6
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor6
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor6
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor12
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.499911356132345
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.500088855243029
PaDEL2DnRingNumber of ringsRing Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor6
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor6
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor1
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor6
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor66
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor6
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor6
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.500082615471797
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.50008165974285
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.500088696020984
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.500082916392669
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.500079823204294
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.50008010650685
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.500081080881026
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.499917280841415
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.499918237037213
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.499911197805995
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.499916979777853
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.499920074531412
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.499919791076402
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.499918816191922
RDKit3DPBFPlane of Best FitGeometrical descriptor0.00059158115942
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor69.6056393413951
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor30.135799882448
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.2
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.77258872223978
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.43398720448515
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor3.95124371858143
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor4.29045944114839
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor4.63472898822964
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor4.57471097850338
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor3.61091791264422
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1117.6647981555
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor1118.06163752569
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor2235.72596310377
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor478.292820743329
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-360.441701455324
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-60.0736169092207
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor266.181385952132
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor200.594421424129
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor33.4324035706881
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.42914285873676
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor3
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.8018927998935
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor1.01471591701911e-06
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor1.01471591701911e-06
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor1.01471591701911e-06
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.01471591701911e-06
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.01471591701911e-06
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor1.01471591701911e-06
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor1.01471591701911e-06
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor2.00697019970247
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor2.00517671602235
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor2.03352882680821
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor2.00759891991355
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor1.99975441338268
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor2.00278824676266
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor2.00421946296789
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor0.010695024252533
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor0.009732824264352
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.024943668369269
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.011032331241369
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.00682377101027
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor0.008451415841786
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.009219260138904
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor3.06503099922246
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor3.05587972808467
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor3.20054669997061
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor3.06823905134201
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor3.02821236640374
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor3.04369253617322
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor3.05099533334724
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor1.448899665556
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor1.20672050505586
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor7.69832580833986
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor1.53918358769843
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor0.612910740555327
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor0.919525355581413
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor1.08677269179639
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor2.05136624133381e-05
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor1.69885376969218e-05
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor0.000111585694811
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor2.18280370531105e-05
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor8.35065197823934e-06
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor1.28095767471917e-05
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor1.52429664283858e-05
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor14.4813200247613
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor13.1784558017754
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor33.7746570376293
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor14.9380496166507
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor9.2394603184469
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor11.443368284315
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor12.4830657233361
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor6.78573824237559
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor6.17523480985551
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor15.8263184220417
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor6.99975515884516
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor4.32947819084126
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor5.36219775929881
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor5.84938502264239
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor5.46725420677382e-08
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor4.54979249136895e-08
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor2.8902857156525e-07
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor5.8087978431385e-08
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor2.28778459268998e-08
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor3.45861745799999e-08
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor4.09454965271277e-08
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor6.40360090049611
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor5.30318775698604
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor34.8329174111191
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor6.81389990995146
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor2.60676069394563
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor3.99867129426471
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor4.75828519765254
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor0.002199059436641
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor0.001821166756407
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor0.011961965920259
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor0.002339960145884
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor0.00089518722234
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor0.001373182991932
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.001634041866244
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor0.03370442668828
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor0.027912561345863
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor0.183338020195952
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor0.03586397615105
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor0.013720307693781
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor0.021046427718135
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor0.025044545576503
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor9.96976984565466e-23
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor8.25653600325847e-23
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor5.42313887198452e-22
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor1.06085646043744e-22
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor4.0584671913772e-23
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor6.22553358832164e-23
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor7.40817690198432e-23
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor5.69161123844784e-65
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor4.71354844036616e-65
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor3.09599906811325e-64
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor6.05629081321009e-65
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor2.31692585033767e-65
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor3.5540757194179e-65
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor4.22923132273922e-65
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor6.27105554699389e-129
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor5.19341937715402e-129
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor3.41119259840281e-128
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor6.67286195547443e-129
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor2.55280448664234e-129
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor3.91590453405072e-129
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor4.65979551920641e-129
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor1.33353528706048e-214
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor1.10437675891078e-214
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor7.25387563041165e-214
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor1.4189791202813e-214
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor5.42851970994858e-215
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor8.32714179899107e-215
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor9.90902043329344e-215
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor5.48412866883784e-322
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor4.54540394173947e-322
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor2.96933453150589e-321
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor5.82997462092671e-322
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor2.22329540628561e-322
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor3.4090529563046e-322
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor4.05133829589822e-322
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor1
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.166666666666667
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor12.8009428658272
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.5
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.166666666666667
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor7.49526193115052
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor12.792
Pybel1DsbondsNumber of single bondsConstitutional descriptor6
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.15470053837925
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.666666666666667
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.037037037037037
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.222222222222222
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor11.2272427983539
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor6.84683127572016
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor87.0464550898204
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.27894294565113
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.27894294565113
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.27894294565113
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.27894294565113
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.27894294565113
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.27894294565113
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor69.6056393413951
RDKit2DSlogP_VSA7MOE logP VSA Descriptor 7MOE-type descriptor30.135799882448
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.25870503597121
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.789965475572629
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor3.96710860366713
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.40366972477065
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.43119266055044
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.499731778425659
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.88235294117647
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor69.6056393413951
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor30.135799882448
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor13.8323353293413
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor9.46410161513776
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor5.46410161513775
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor5.15470053837925
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor4.97606774342517
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor2.87293405117234
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor1.65868924780839
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor0.829344623904195
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor0.222222222222222
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor44.7414909414287
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor47.0296143111775
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor31.8670677534415
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor44.0351594491773
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor57.9342196973891
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor48.4492066209008
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor32.236273846622
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor59.6227766016838
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor106.918120870984
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor45.5806276320762
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor47.5562579615593
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor34.6107395683071
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor44.970939265691
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor56.9800912570221
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor48.7823611398513
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor34.9458447895184
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor3.64273441009184
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor4.97606774342517
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor7.01965717069331
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor38.9344939264596
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor66.5418229657902
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor29.9374896408357
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor30.9932121114133
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor23.9836879391067
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor29.6123058849974
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor36.0736553888153
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor31.6500124348749
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor24.165492279268
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor13.4352941176471
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor3.0725024383748e-07
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor4.96856471680698
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor8.90984340591532
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.79838563600635
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.96302149679661
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor2.88422829735893
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.74757827214092
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.74834093808518
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.06519676165427
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.91215373245987
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor29.8113883008419
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor53.4590604354919
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor22.8394336248718
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor23.7512003854387
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor17.6359621677925
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor22.5579557927283
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor28.0977917402924
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor24.316881616151
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor17.7964518065239
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.87746266866442
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.86083760464767
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.3069080649297
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.88354186366768
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor3.81634840073726
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.85237775584674
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.96940433134494
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.93700613032697
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.75853092997929
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.98128294858072
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor2.85129050283563
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.92058147716162
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.96940433134494
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.93700613032697
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.75853092997929
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.98128294858072
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.85129050283563
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.92058147716162
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.84146355674991
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.75294747399464
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.29216731489147
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.87288696010619
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.49654291372432
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.70641440425065
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.84146355674991
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.75294747399464
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.29216731489147
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.87288696010619
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.49654291372432
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.70641440425065
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.65917882067006
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.55864017114734
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.21295989439872
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.69460464643213
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.25989469752425
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.50530744080846
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.802227951246913
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.704999804336966
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor2.05876665804618
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.836060920262305
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.405272569043245
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.652691699056379
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.555352852943068
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.473897843034341
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.45221035737326
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.583386399725933
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.215397031321544
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.429554542118166
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.80791532550492
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.82122988690889
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.67571229616903
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.80342898724833
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.86670085248993
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.82866511065153
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.835266625961434
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.860603754132859
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor0.599986281038457
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.826777865299067
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor0.948415633066677
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.874838638470396
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.835266625961433
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.860603754132857
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.599986281038457
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.826777865299064
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.948415633066674
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.874838638470394
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.555352852943067
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.47389784303434
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.45221035737326
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.583386399725932
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.215397031321544
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.429554542118166
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.555352852943068
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.473897843034341
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.45221035737326
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.583386399725933
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.215397031321544
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.429554542118166
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.802227951246913
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.704999804336966
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor2.05876665804618
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.836060920262305
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.405272569043245
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.652691699056379
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.65917882067006
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.55864017114734
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.21295989439872
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.69460464643213
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.25989469752425
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.50530744080846
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.84146355674991
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.75294747399464
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor3.29216731489147
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.87288696010619
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.49654291372432
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.70641440425065
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor9.54287630006159
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.2188758248682
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor4.57471097850338
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.15060276844628
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor7.82284529027977
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor6.84683127572016
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor13.5928623452294
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor18.0740740740741
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor12.5451353551801
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor11.2272427983539
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor13.5788869315697
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor215.74352187193
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor471.855764304907
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor5.11927423741115
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor1.0462236308365
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.89279276124058
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.56932428015158
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor698.184683854258
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor23.3998794899468
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor367.257585452349
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor889.341621962913
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor8.85669169522988
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.81486981289167
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor6.30956780212744
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.62115935479361
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor1179.97653041688
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor35.7639785728927
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor536.907182180357
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor2162.98731288543
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor13.7399303888543
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor2.84455845645104
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor7.88526307311362
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.59345965404082
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor1682.46980171762
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor54.4535825150144
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor788.073588478655
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor4381.06903267915
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor21.170104328684
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor4.41822035229708
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor10.0060552150599
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.98491080585982
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor2417.10283468639
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor75.8022765139313
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor1055.58655935416
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor7888.69399312655
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor29.8322230861597
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor6.27729633157135
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor11.3672546434079
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor6.27729633157135
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor3163.57504846499
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor6.3615893923315
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor744.474206695461
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor6.17694120963362
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor12
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor12
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor12
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor12
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor12
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor12
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor7.85047681499953
PaDEL2DtopoDiameterTopological diameterTopological descriptor5
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor4
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.25
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor6.42200193581043
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor138
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor6.0282785202307
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor5.85023650752701
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor9.74337748410739
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor5.89839520243055
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.07015628716126
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor92.5658470952501
PaDEL2DVABCVan der Waals volume calculated using the method proposed in [Zhao, Yuan H. and Abraham, Michael H. and Zissimos, Andreas M., Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds, The Journal of Organic Chemistry, 2003, 68:7368-7373]VABC descriptor172.4329382754
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor4.58496250072116
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.850420064270761
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.482142857142857
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.015625
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.106302508033845
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor16.4790527866149
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor3.60822483003176e-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1.11022302462516e-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.32667268468867e-17
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.55111512312578e-17
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor5.55111512312578e-17
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.77555756156289e-16
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.16333634234434e-16
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.71445146547012e-16
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.44089209850063e-16
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor3.00685402502647e-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor9.25185853854297e-18
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.93889390390723e-18
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.62592926927149e-18
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor4.62592926927149e-18
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.31296463463574e-17
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.46944695195361e-17
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor8.0953762212251e-17
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.70074341541719e-17
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-42.6697746880026
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-44.0841606836125
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-44.4293791705547
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-44.9159373002845
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-44.9159373002845
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-42.9846118053635
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-42.4980536756337
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-41.4812962431691
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-42.4206074502687
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor15.7155996825449
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor23.25798899929
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor16.7325378838586
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor9.80336051416609
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor4.90168025708305
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor4.15168025708305
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor4.00441155711295
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor2.00220577855648
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor1.00110288927824
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.453676444639119
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.120535714285714
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor2.77899149284219
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor3.65978370226548
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor4.7816473402602
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor86.8974218639436
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor54.2591679650241
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor61.3904085277633
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor62.2125433331755
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor57.589310115951
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor61.145740904264
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor66.7200097855796
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor62.7450117873363
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor57.683404243481
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor7.2414518219953
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor4.52159733041867
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.11586737731361
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.18437861109796
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor4.79910917632925
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.09547840868867
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor5.56000081546497
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.22875098227803
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.80695035362341
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor5.357674036779
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor4.79252636746746
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4.94070433205726
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.95666796886316
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor4.86400435465617
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.93591225168363
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor5.04060588566021
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.96689489770786
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.86596341285553
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor14.4065599566735
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor34.0125925925926
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor0.654074074074078
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor14.5961685057678
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor15.2818630338399
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor356.076668291024
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-268.339549750914
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-44.7232582918191
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor174
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor21
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor198.165176143811
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor149.337372757263
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor24.8895621262105
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor22.8974867627235
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.90812389689362
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor14.9057172153984
PaDEL2DXLogPXLogPXLogP descriptor4.278
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor60
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor69
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor69
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor69
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor69
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor69
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor69
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DISCLAIMER

We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.